tert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane

C25H48O3Si — CID 59456495

IUPACtert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane
SMILESC=C[C@@H](C)CC[C@@H]1CCC[C@]2(CCC(C)[C@@H](CCCO[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C25H48O3Si/c1-9-20(2)14-15-22-12-10-17-25(27-22)18-16-21(3)23(28-25)13-11-19-26-29(7,8)24(4,5)6/h9,20-23H,1,10-19H2,2-8H3/t20-,21?,22+,23-,25+/m1/s1
InChIKeyWGDHYYWOHRDNMJ-VORAPMLOSA-N
MW424.74 g/mol
LogP7.47
Rot. Bonds9

About tert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane

tert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane (PubChem CID 59456495) has the molecular formula C25H48O3Si and a molecular weight of 424.74 g/mol. Its IUPAC name is tert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane
PubChem CID59456495
Molecular FormulaC25H48O3Si
Molecular Weight424.74 g/mol
Exact Mass424.34
IUPAC Nametert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane
SMILESC=C[C@@H](C)CC[C@@H]1CCC[C@]2(CCC(C)[C@@H](CCCO[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C25H48O3Si/c1-9-20(2)14-15-22-12-10-17-25(27-22)18-16-21(3)23(28-25)13-11-19-26-29(7,8)24(4,5)6/h9,20-23H,1,10-19H2,2-8H3/t20-,21?,22+,23-,25+/m1/s1
InChIKeyWGDHYYWOHRDNMJ-VORAPMLOSA-N
XLogP7.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.74
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane (CID 59456495) is tert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane is C=C[C@@H](C)CC[C@@H]1CCC[C@]2(CCC(C)[C@@H](CCCO[Si](C)(C)C(C)(C)C)O2)O1.
What is the InChIKey of tert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane?
The InChIKey is WGDHYYWOHRDNMJ-VORAPMLOSA-N. The full InChI is InChI=1S/C25H48O3Si/c1-9-20(2)14-15-22-12-10-17-25(27-22)18-16-21(3)23(28-25)13-11-19-26-29(7,8)24(4,5)6/h9,20-23H,1,10-19H2,2-8H3/t20-,21?,22+,23-,25+/m1/s1.
What are the key properties of tert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane?
tert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane has a molecular weight of 424.74 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[3-[(2R,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]silane is sourced from PubChem (CID 59456495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).